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Compile Data Set for Download or QSAR

Found 441 hits with Last Name = 'maekawa' and Initial = 't'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Fatty acid desaturase 1


(Homo sapiens (Human))
CHEMBL4084502
PNG
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n/an/a 0.520n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL




J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107366
PNG
(US8592431, 167)
Show SMILES CCCc1c(Cc2ccc(cc2F)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n([C@H]2CC[C@H](O)CC2)c2ncnn12 |r,wU:28.30,wD:31.34,(-4.67,2.44,;-3.33,3.21,;-2,2.44,;-.67,3.21,;.67,2.44,;.67,.9,;-.67,.13,;-2,.9,;-3.33,.13,;-3.33,-1.41,;-2,-2.18,;-.67,-1.41,;.67,-2.18,;-4.67,-2.18,;-6,-1.41,;-7.34,-2.18,;-7.34,-3.72,;-6,-4.49,;-4.67,-3.72,;-3.33,-4.49,;-3.33,-6.03,;-1.87,-6.5,;-1.1,-7.83,;-.96,-5.26,;-1.87,-4.01,;2,3.21,;3.33,2.44,;2,4.75,;3.33,5.52,;3.33,7.06,;4.67,7.83,;6,7.06,;7.34,7.83,;6,5.52,;4.67,4.75,;.67,5.52,;.35,7.03,;-1.18,7.19,;-1.81,5.79,;-.67,4.75,)|
Show InChI InChI=1S/C29H29FN6O4/c1-2-5-25-23(27(38)35(28-31-16-32-36(25)28)19-10-12-20(37)13-11-19)14-18-9-8-17(15-24(18)30)21-6-3-4-7-22(21)26-33-29(39)40-34-26/h3-4,6-9,15-16,19-20,37H,2,5,10-14H2,1H3,(H,33,34,39)/t19-,20-
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n/an/a 0.800n/an/an/an/a7.4n/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107347
PNG
(US8592431, 135)
Show SMILES CCCCc1c(Cc2ccc(cc2F)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(C2CCOCC2)c2nc(C)nn12
Show InChI InChI=1S/C30H31FN6O4/c1-3-4-9-26-24(28(38)36(21-12-14-40-15-13-21)29-32-18(2)34-37(26)29)16-20-11-10-19(17-25(20)31)22-7-5-6-8-23(22)27-33-30(39)41-35-27/h5-8,10-11,17,21H,3-4,9,12-16H2,1-2H3,(H,33,35,39)
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n/an/a 0.900n/an/an/an/a7.4n/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107364
PNG
(US8592431, 264)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n([C@H]2CC[C@@H](CC2)OCCO)c2ncnn12 |r,wU:27.29,wD:30.36,(-6.67,2.44,;-5.33,3.21,;-4,2.44,;-2.67,3.21,;-1.33,2.44,;-1.33,.9,;-2.67,.13,;-2.67,-1.41,;-4,-2.18,;-5.33,-1.41,;-5.33,.13,;-4,.9,;-6.67,-2.18,;-8,-1.41,;-9.34,-2.18,;-9.34,-3.72,;-8,-4.49,;-6.67,-3.72,;-5.33,-4.49,;-5.33,-6.03,;-3.87,-6.5,;-3.1,-7.83,;-2.96,-5.26,;-3.87,-4.01,;,3.21,;1.33,2.44,;,4.75,;1.33,5.52,;1.33,7.06,;2.67,7.83,;4,7.06,;4,5.52,;2.67,4.75,;5.33,7.83,;6.67,7.06,;8,7.83,;9.34,7.06,;-1.33,5.52,;-1.65,7.03,;-3.19,7.19,;-3.81,5.79,;-2.67,4.75,)|
Show InChI InChI=1S/C31H34N6O5/c1-2-5-27-26(29(39)36(30-32-19-33-37(27)30)22-12-14-23(15-13-22)41-17-16-38)18-20-8-10-21(11-9-20)24-6-3-4-7-25(24)28-34-31(40)42-35-28/h3-4,6-11,19,22-23,38H,2,5,12-18H2,1H3,(H,34,35,40)/t22-,23-
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107354
PNG
(US8592431, 147)
Show SMILES CCCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(C2CCC(O)CC2)c2ncnn12 |(-6,3.21,;-4.67,2.44,;-3.33,3.21,;-2,2.44,;-.67,3.21,;.67,2.44,;.67,.9,;-.67,.13,;-.67,-1.41,;-2,-2.18,;-3.33,-1.41,;-3.33,.13,;-2,.9,;-4.67,-2.18,;-6,-1.41,;-7.34,-2.18,;-7.34,-3.72,;-6,-4.49,;-4.67,-3.72,;-3.33,-4.49,;-3.33,-6.03,;-1.87,-6.5,;-1.1,-7.83,;-.96,-5.26,;-1.87,-4.01,;2,3.21,;3.33,2.44,;2,4.75,;3.33,5.52,;4.67,4.75,;6,5.52,;6,7.06,;7.34,7.83,;4.67,7.83,;3.33,7.06,;.67,5.52,;.35,7.03,;-1.18,7.19,;-1.81,5.79,;-.67,4.75,)|
Show InChI InChI=1S/C30H32N6O4/c1-2-3-8-26-25(28(38)35(29-31-18-32-36(26)29)21-13-15-22(37)16-14-21)17-19-9-11-20(12-10-19)23-6-4-5-7-24(23)27-33-30(39)40-34-27/h4-7,9-12,18,21-22,37H,2-3,8,13-17H2,1H3,(H,33,34,39)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Rattus norvegicus)
CHEMBL4084502
PNG
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n/an/a<1n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL




J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107361
PNG
(US8592431, 241 | US8592431, 242)
Show SMILES CCCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(C2CCOC(C)C2)c2ncnn12
Show InChI InChI=1S/C30H32N6O4/c1-3-4-9-26-25(28(37)35(29-31-18-32-36(26)29)22-14-15-39-19(2)16-22)17-20-10-12-21(13-11-20)23-7-5-6-8-24(23)27-33-30(38)40-34-27/h5-8,10-13,18-19,22H,3-4,9,14-17H2,1-2H3,(H,33,34,38)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107445
PNG
(US8592431, 376)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(C2CCC(CC2)C(C)(C)O)c2ncnn12 |(-5.33,1.78,;-4,2.55,;-2.67,1.78,;-1.33,2.55,;,1.78,;,.24,;-1.33,-.53,;-2.67,.24,;-4,-.53,;-4,-2.07,;-2.67,-2.84,;-1.33,-2.07,;-5.33,-2.84,;-6.67,-2.07,;-8,-2.84,;-8,-4.38,;-6.67,-5.15,;-5.33,-4.38,;-4,-5.15,;-4,-6.69,;-2.54,-7.17,;-1.77,-8.5,;-1.63,-5.92,;-2.54,-4.68,;1.33,2.55,;2.67,1.78,;1.33,4.09,;2.67,4.86,;4,4.09,;5.33,4.86,;5.33,6.4,;4,7.17,;2.67,6.4,;6.67,7.17,;5.9,8.5,;7.44,8.5,;8,6.4,;,4.86,;-.32,6.36,;-1.85,6.53,;-2.48,5.12,;-1.33,4.09,)|
Show InChI InChI=1S/C32H36N6O4/c1-4-7-27-26(29(39)37(30-33-19-34-38(27)30)23-16-14-22(15-17-23)32(2,3)41)18-20-10-12-21(13-11-20)24-8-5-6-9-25(24)28-35-31(40)42-36-28/h5-6,8-13,19,22-23,41H,4,7,14-18H2,1-3H3,(H,35,36,40)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107435
PNG
(US8592431, 354)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n([C@H]2CC[C@@H](CC2)OCC(C)(O)CF)c2nc(C)nn12 |r,wU:27.29,wD:30.36,(-7.16,1.78,;-5.82,2.55,;-4.49,1.78,;-3.16,2.55,;-1.82,1.78,;-1.82,.24,;-3.16,-.53,;-3.16,-2.07,;-4.49,-2.84,;-5.82,-2.07,;-5.82,-.53,;-4.49,.24,;-7.16,-2.84,;-8.49,-2.07,;-9.82,-2.84,;-9.82,-4.38,;-8.49,-5.15,;-7.16,-4.38,;-5.82,-5.15,;-5.82,-6.69,;-4.36,-7.17,;-3.59,-8.5,;-3.45,-5.92,;-4.36,-4.68,;-.49,2.55,;.85,1.78,;-.49,4.09,;.85,4.86,;.85,6.4,;2.18,7.17,;3.51,6.4,;3.51,4.86,;2.18,4.09,;4.85,7.17,;6.18,6.4,;7.51,7.17,;6.74,8.5,;8.85,6.4,;8.28,8.5,;9.82,8.5,;-1.82,4.86,;-2.14,6.36,;-3.67,6.53,;-4.44,7.86,;-4.3,5.12,;-3.16,4.09,)|
Show InChI InChI=1S/C34H39FN6O5/c1-4-7-29-28(18-22-10-12-23(13-11-22)26-8-5-6-9-27(26)30-37-33(43)46-39-30)31(42)40(32-36-21(2)38-41(29)32)24-14-16-25(17-15-24)45-20-34(3,44)19-35/h5-6,8-13,24-25,44H,4,7,14-20H2,1-3H3,(H,37,39,43)/t24-,25-,34?
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107365
PNG
(US8592431, 166)
Show SMILES CCCc1c(Cc2ccc(cc2F)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n([C@@H]2CC[C@H](O)CC2)c2ncnn12 |r,wU:28.30,31.34,(-4.67,2.44,;-3.33,3.21,;-2,2.44,;-.67,3.21,;.67,2.44,;.67,.9,;-.67,.13,;-2,.9,;-3.33,.13,;-3.33,-1.41,;-2,-2.18,;-.67,-1.41,;.67,-2.18,;-4.67,-2.18,;-6,-1.41,;-7.34,-2.18,;-7.34,-3.72,;-6,-4.49,;-4.67,-3.72,;-3.33,-4.49,;-3.33,-6.03,;-1.87,-6.5,;-1.1,-7.83,;-.96,-5.26,;-1.87,-4.01,;2,3.21,;3.33,2.44,;2,4.75,;3.33,5.52,;4.67,4.75,;6,5.52,;6,7.06,;7.34,7.83,;4.67,7.83,;3.33,7.06,;.67,5.52,;.35,7.03,;-1.18,7.19,;-1.81,5.79,;-.67,4.75,)|
Show InChI InChI=1S/C29H29FN6O4/c1-2-5-25-23(27(38)35(28-31-16-32-36(25)28)19-10-12-20(37)13-11-19)14-18-9-8-17(15-24(18)30)21-6-3-4-7-22(21)26-33-29(39)40-34-26/h3-4,6-9,15-16,19-20,37H,2,5,10-14H2,1H3,(H,33,34,39)/t19-,20+
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107361
PNG
(US8592431, 241 | US8592431, 242)
Show SMILES CCCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(C2CCOC(C)C2)c2ncnn12
Show InChI InChI=1S/C30H32N6O4/c1-3-4-9-26-25(28(37)35(29-31-18-32-36(26)29)22-14-15-39-19(2)16-22)17-20-10-12-21(13-11-20)23-7-5-6-8-24(23)27-33-30(38)40-34-27/h5-8,10-13,18-19,22H,3-4,9,14-17H2,1-2H3,(H,33,34,38)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107350
PNG
(US8592431, 138)
Show SMILES CCCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n([C@H]2C[C@H](C)O[C@H](C)C2)c2ncnn12 |r|
Show InChI InChI=1S/C31H34N6O4/c1-4-5-10-27-26(29(38)36(30-32-18-33-37(27)30)23-15-19(2)40-20(3)16-23)17-21-11-13-22(14-12-21)24-8-6-7-9-25(24)28-34-31(39)41-35-28/h6-9,11-14,18-20,23H,4-5,10,15-17H2,1-3H3,(H,34,35,39)/t19-,20+,23-
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107348
PNG
(US8592431, 136)
Show SMILES CCCc1c(Cc2ccc(cc2F)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(C2CCOC(C)(C)C2)c2nc(C)nn12
Show InChI InChI=1S/C31H33FN6O4/c1-5-8-26-24(28(39)37(29-33-18(2)35-38(26)29)21-13-14-41-31(3,4)17-21)15-20-12-11-19(16-25(20)32)22-9-6-7-10-23(22)27-34-30(40)42-36-27/h6-7,9-12,16,21H,5,8,13-15,17H2,1-4H3,(H,34,36,40)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107346
PNG
(US8592431, 134)
Show SMILES CCCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(C2CCOC(C)(C)C2)c2ncnn12
Show InChI InChI=1S/C31H34N6O4/c1-4-5-10-26-25(28(38)36(29-32-19-33-37(26)29)22-15-16-40-31(2,3)18-22)17-20-11-13-21(14-12-20)23-8-6-7-9-24(23)27-34-30(39)41-35-27/h6-9,11-14,19,22H,4-5,10,15-18H2,1-3H3,(H,34,35,39)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107340
PNG
(US8592431, 117)
Show SMILES CCCc1c(Cc2ccc(cc2F)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(C2CCOCC2)c2ncnn12
Show InChI InChI=1S/C28H27FN6O4/c1-2-5-24-22(26(36)34(19-10-12-38-13-11-19)27-30-16-31-35(24)27)14-18-9-8-17(15-23(18)29)20-6-3-4-7-21(20)25-32-28(37)39-33-25/h3-4,6-9,15-16,19H,2,5,10-14H2,1H3,(H,32,33,37)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107318
PNG
(US8592431, 2)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(CC(C)(C)C)c2nc(C)nn12
Show InChI InChI=1S/C29H32N6O3/c1-6-9-24-23(26(36)34(17-29(3,4)5)27-30-18(2)32-35(24)27)16-19-12-14-20(15-13-19)21-10-7-8-11-22(21)25-31-28(37)38-33-25/h7-8,10-15H,6,9,16-17H2,1-5H3,(H,31,33,37)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107356
PNG
(US8592431, 150)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n([C@H]2CC[C@]3(CCCO3)CC2)c2ncnn12 |r,wU:27.29,30.37,(-5.19,1.82,;-3.85,2.59,;-2.52,1.82,;-1.18,2.59,;.15,1.82,;.15,.28,;-1.18,-.49,;-1.18,-2.03,;-2.52,-2.8,;-3.85,-2.03,;-3.85,-.49,;-2.52,.28,;-5.19,-2.8,;-6.52,-2.03,;-7.85,-2.8,;-7.85,-4.34,;-6.52,-5.11,;-5.19,-4.34,;-3.85,-5.11,;-3.85,-6.65,;-2.39,-7.12,;-1.62,-8.46,;-1.48,-5.88,;-2.39,-4.63,;1.48,2.59,;2.82,1.82,;1.48,4.13,;2.82,4.9,;2.82,6.44,;4.15,7.21,;5.48,6.44,;6.95,5.97,;7.85,7.21,;6.95,8.46,;5.48,7.98,;5.48,4.9,;4.15,4.13,;.15,4.9,;-.17,6.41,;-1.7,6.57,;-2.33,5.16,;-1.18,4.13,)|
Show InChI InChI=1S/C32H34N6O4/c1-2-6-27-26(19-21-9-11-22(12-10-21)24-7-3-4-8-25(24)28-35-31(40)42-36-28)29(39)37(30-33-20-34-38(27)30)23-13-16-32(17-14-23)15-5-18-41-32/h3-4,7-12,20,23H,2,5-6,13-19H2,1H3,(H,35,36,40)/t23-,32+
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107431
PNG
(US8592431, 339)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n([C@H]2CC[C@@H](CC2)OCC(O)(CF)CF)c2ncnn12 |r,wU:27.29,wD:30.36,(-7.16,1.78,;-5.82,2.55,;-4.49,1.78,;-3.16,2.55,;-1.82,1.78,;-1.82,.24,;-3.16,-.53,;-3.16,-2.07,;-4.49,-2.84,;-5.82,-2.07,;-5.82,-.53,;-4.49,.24,;-7.16,-2.84,;-8.49,-2.07,;-9.82,-2.84,;-9.82,-4.38,;-8.49,-5.15,;-7.16,-4.38,;-5.82,-5.15,;-5.82,-6.69,;-4.36,-7.17,;-3.59,-8.5,;-3.45,-5.92,;-4.36,-4.68,;-.49,2.55,;.85,1.78,;-.49,4.09,;.85,4.86,;.85,6.4,;2.18,7.17,;3.51,6.4,;3.51,4.86,;2.18,4.09,;4.85,7.17,;6.18,6.4,;7.51,7.17,;8.85,6.4,;8.28,8.5,;9.82,8.5,;6.74,8.5,;5.2,8.5,;-1.82,4.86,;-2.14,6.36,;-3.67,6.53,;-4.3,5.12,;-3.16,4.09,)|
Show InChI InChI=1S/C33H36F2N6O5/c1-2-5-28-27(16-21-8-10-22(11-9-21)25-6-3-4-7-26(25)29-38-32(43)46-39-29)30(42)40(31-36-20-37-41(28)31)23-12-14-24(15-13-23)45-19-33(44,17-34)18-35/h3-4,6-11,20,23-24,44H,2,5,12-19H2,1H3,(H,38,39,43)/t23-,24-
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107434
PNG
(US8592431, 352)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n([C@H]2CC[C@@H](CC2)OCC(O)C(F)F)c2ncnn12 |r,wU:27.29,wD:30.36,(-6.67,1.29,;-5.33,2.06,;-4,1.29,;-2.67,2.06,;-1.33,1.29,;-1.33,-.25,;-2.67,-1.02,;-2.67,-2.56,;-4,-3.33,;-5.33,-2.56,;-5.33,-1.02,;-4,-.25,;-6.67,-3.33,;-8,-2.56,;-9.34,-3.33,;-9.34,-4.87,;-8,-5.64,;-6.67,-4.87,;-5.33,-5.64,;-5.33,-7.18,;-3.87,-7.66,;-3.1,-8.99,;-2.96,-6.41,;-3.87,-5.16,;,2.06,;1.33,1.29,;,3.6,;1.33,4.37,;1.33,5.91,;2.67,6.68,;4,5.91,;4,4.37,;2.67,3.6,;5.33,6.68,;6.67,5.91,;8,6.68,;9.34,5.91,;8,8.22,;6.67,8.99,;9.34,8.99,;-1.33,4.37,;-1.65,5.88,;-3.19,6.04,;-3.81,4.63,;-2.67,3.6,)|
Show InChI InChI=1S/C32H34F2N6O5/c1-2-5-26-25(16-19-8-10-20(11-9-19)23-6-3-4-7-24(23)29-37-32(43)45-38-29)30(42)39(31-35-18-36-40(26)31)21-12-14-22(15-13-21)44-17-27(41)28(33)34/h3-4,6-11,18,21-22,27-28,41H,2,5,12-17H2,1H3,(H,37,38,43)/t21-,22-,27?
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107330
PNG
(US8592431, 69)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(CC2(C)CC2)c2nc(C)nn12
Show InChI InChI=1S/C29H30N6O3/c1-4-7-24-23(26(36)34(17-29(3)14-15-29)27-30-18(2)32-35(24)27)16-19-10-12-20(13-11-19)21-8-5-6-9-22(21)25-31-28(37)38-33-25/h5-6,8-13H,4,7,14-17H2,1-3H3,(H,31,33,37)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107368
PNG
(US8592431, 169)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n([C@H]2CC[C@@H](CC2)c2nc(C)no2)c2ncnn12 |r,wU:27.29,wD:30.36,(-6.62,1.44,;-5.29,2.21,;-3.96,1.44,;-2.62,2.21,;-1.29,1.44,;-1.29,-.1,;-2.62,-.87,;-2.62,-2.41,;-3.96,-3.18,;-5.29,-2.41,;-5.29,-.87,;-3.96,-.1,;-6.62,-3.18,;-7.96,-2.41,;-9.29,-3.18,;-9.29,-4.72,;-7.96,-5.49,;-6.62,-4.72,;-5.29,-5.49,;-5.29,-7.03,;-3.82,-7.51,;-3.05,-8.84,;-2.92,-6.26,;-3.82,-5.02,;.05,2.21,;1.38,1.44,;.05,3.75,;1.38,4.52,;1.38,6.06,;2.71,6.83,;4.05,6.06,;4.05,4.52,;2.71,3.75,;5.38,6.83,;6.84,6.35,;7.75,7.6,;9.29,7.6,;6.84,8.84,;5.38,8.37,;-1.29,4.52,;-1.61,6.02,;-3.14,6.18,;-3.77,4.78,;-2.62,3.75,)|
Show InChI InChI=1S/C32H32N8O4/c1-3-6-27-26(17-20-9-11-21(12-10-20)24-7-4-5-8-25(24)28-36-32(42)44-38-28)30(41)39(31-33-18-34-40(27)31)23-15-13-22(14-16-23)29-35-19(2)37-43-29/h4-5,7-12,18,22-23H,3,6,13-17H2,1-2H3,(H,36,38,42)/t22-,23-
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107349
PNG
(US8592431, 137)
Show SMILES CCCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(C2CCOC(C)(C)C2)c2nc(C)nn12
Show InChI InChI=1S/C32H36N6O4/c1-5-6-11-27-26(29(39)37(30-33-20(2)35-38(27)30)23-16-17-41-32(3,4)19-23)18-21-12-14-22(15-13-21)24-9-7-8-10-25(24)28-34-31(40)42-36-28/h7-10,12-15,23H,5-6,11,16-19H2,1-4H3,(H,34,36,40)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107353
PNG
(US8592431, 144)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(C2CCC(C)OC2)c2nc(C)nn12
Show InChI InChI=1S/C30H32N6O4/c1-4-7-26-25(28(37)35(22-15-10-18(2)39-17-22)29-31-19(3)33-36(26)29)16-20-11-13-21(14-12-20)23-8-5-6-9-24(23)27-32-30(38)40-34-27/h5-6,8-9,11-14,18,22H,4,7,10,15-17H2,1-3H3,(H,32,34,38)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107367
PNG
(US8592431, 168)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n([C@H]2CC[C@@H](CC2)C(=O)OCC)c2ncnn12 |r,wU:27.29,wD:30.36,(-6.67,1.67,;-5.33,2.44,;-4,1.67,;-2.67,2.44,;-1.33,1.67,;-1.33,.13,;-2.67,-.64,;-2.67,-2.18,;-4,-2.95,;-5.33,-2.18,;-5.33,-.64,;-4,.13,;-6.67,-2.95,;-8,-2.18,;-9.34,-2.95,;-9.34,-4.49,;-8,-5.26,;-6.67,-4.49,;-5.33,-5.26,;-5.33,-6.8,;-3.87,-7.27,;-3.1,-8.6,;-2.96,-6.03,;-3.87,-4.78,;,2.44,;1.33,1.67,;,3.98,;1.33,4.75,;1.33,6.29,;2.67,7.06,;4,6.29,;4,4.75,;2.67,3.98,;5.33,7.06,;5.33,8.6,;6.67,6.29,;8,7.06,;9.34,6.29,;-1.33,4.75,;-1.65,6.26,;-3.19,6.42,;-3.81,5.02,;-2.67,3.98,)|
Show InChI InChI=1S/C32H34N6O5/c1-3-7-27-26(18-20-10-12-21(13-11-20)24-8-5-6-9-25(24)28-35-32(41)43-36-28)29(39)37(31-33-19-34-38(27)31)23-16-14-22(15-17-23)30(40)42-4-2/h5-6,8-13,19,22-23H,3-4,7,14-18H2,1-2H3,(H,35,36,41)/t22-,23-
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107393
PNG
(US8592431, 228)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n([C@H]2CC[C@@H](CC2)OCC2(CO)CCC2)c2ncnn12 |r,wU:27.29,wD:30.36,(-7.34,1.36,;-6,2.13,;-4.67,1.36,;-3.33,2.13,;-2,1.36,;-2,-.18,;-3.33,-.95,;-3.33,-2.49,;-4.67,-3.26,;-6,-2.49,;-6,-.95,;-4.67,-.18,;-7.34,-3.26,;-8.67,-2.49,;-10,-3.26,;-10,-4.8,;-8.67,-5.57,;-7.34,-4.8,;-6,-5.57,;-6,-7.11,;-4.54,-7.59,;-3.77,-8.92,;-3.63,-6.34,;-4.54,-5.1,;-.67,2.13,;.67,1.36,;-.67,3.67,;.67,4.44,;.67,5.98,;2,6.75,;3.33,5.98,;3.33,4.44,;2,3.67,;4.67,6.75,;6,5.98,;7.34,6.75,;8.67,5.98,;10,6.75,;8.42,7.83,;7.34,8.92,;6.25,7.83,;-2,4.44,;-2.32,5.94,;-3.85,6.1,;-4.48,4.7,;-3.33,3.67,)|
Show InChI InChI=1S/C35H40N6O5/c1-2-6-30-29(19-23-9-11-24(12-10-23)27-7-3-4-8-28(27)31-38-34(44)46-39-31)32(43)40(33-36-22-37-41(30)33)25-13-15-26(16-14-25)45-21-35(20-42)17-5-18-35/h3-4,7-12,22,25-26,42H,2,5-6,13-21H2,1H3,(H,38,39,44)/t25-,26-
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Rattus norvegicus)
CHEMBL4064555
PNG
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL




J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107338
PNG
(US8592431, 113)
Show SMILES CCCc1c(Cc2ccc(cc2F)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(C2CCSCC2)c2nc(C)nn12
Show InChI InChI=1S/C29H29FN6O3S/c1-3-6-25-23(27(37)35(20-11-13-40-14-12-20)28-31-17(2)33-36(25)28)15-19-10-9-18(16-24(19)30)21-7-4-5-8-22(21)26-32-29(38)39-34-26/h4-5,7-10,16,20H,3,6,11-15H2,1-2H3,(H,32,34,38)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107336
PNG
(US8592431, 108)
Show SMILES CCCc1c(Cc2ccc(cc2F)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(C2CCOCC2)c2nc(C)nn12
Show InChI InChI=1S/C29H29FN6O4/c1-3-6-25-23(27(37)35(20-11-13-39-14-12-20)28-31-17(2)33-36(25)28)15-19-10-9-18(16-24(19)30)21-7-4-5-8-22(21)26-32-29(38)40-34-26/h4-5,7-10,16,20H,3,6,11-15H2,1-2H3,(H,32,34,38)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107334
PNG
(US8592431, 83)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(C2CCC2)c2nc(C)nn12
Show InChI InChI=1S/C28H28N6O3/c1-3-7-24-23(26(35)33(20-8-6-9-20)27-29-17(2)31-34(24)27)16-18-12-14-19(15-13-18)21-10-4-5-11-22(21)25-30-28(36)37-32-25/h4-5,10-15,20H,3,6-9,16H2,1-2H3,(H,30,32,36)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Fatty acid desaturase 1


(Homo sapiens (Human))
CHEMBL4064555
PNG
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL




J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107331
PNG
(US8592431, 73)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(CC(C)(C)COC)c2nc(C)nn12
Show InChI InChI=1S/C30H34N6O4/c1-6-9-25-24(27(37)35(17-30(3,4)18-39-5)28-31-19(2)33-36(25)28)16-20-12-14-21(15-13-20)22-10-7-8-11-23(22)26-32-29(38)40-34-26/h7-8,10-15H,6,9,16-18H2,1-5H3,(H,32,34,38)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107363
PNG
(US8592431, 163)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n([C@@H]2CC[C@@H](CC2)OCCO)c2ncnn12 |r,wU:27.29,30.36,(-6.67,2.44,;-5.33,3.21,;-4,2.44,;-2.67,3.21,;-1.33,2.44,;-1.33,.9,;-2.67,.13,;-2.67,-1.41,;-4,-2.18,;-5.33,-1.41,;-5.33,.13,;-4,.9,;-6.67,-2.18,;-8,-1.41,;-9.34,-2.18,;-9.34,-3.72,;-8,-4.49,;-6.67,-3.72,;-5.33,-4.49,;-5.33,-6.03,;-3.87,-6.5,;-3.1,-7.83,;-2.96,-5.26,;-3.87,-4.01,;,3.21,;1.33,2.44,;,4.75,;1.33,5.52,;2.67,4.75,;4,5.52,;4,7.06,;2.67,7.83,;1.33,7.06,;5.33,7.83,;6.67,7.06,;8,7.83,;9.34,7.06,;-1.33,5.52,;-1.65,7.03,;-3.19,7.19,;-3.81,5.79,;-2.67,4.75,)|
Show InChI InChI=1S/C31H34N6O5/c1-2-5-27-26(29(39)36(30-32-19-33-37(27)30)22-12-14-23(15-13-22)41-17-16-38)18-20-8-10-21(11-9-20)24-6-3-4-7-25(24)28-34-31(40)42-35-28/h3-4,6-11,19,22-23,38H,2,5,12-18H2,1H3,(H,34,35,40)/t22-,23+
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107369
PNG
(US8592431, 170)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(C2CCC3(CC2)OCC(C)(C)CO3)c2ncnn12
Show InChI InChI=1S/C34H38N6O5/c1-4-7-28-27(18-22-10-12-23(13-11-22)25-8-5-6-9-26(25)29-37-32(42)45-38-29)30(41)39(31-35-21-36-40(28)31)24-14-16-34(17-15-24)43-19-33(2,3)20-44-34/h5-6,8-13,21,24H,4,7,14-20H2,1-3H3,(H,37,38,42)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107381
PNG
(US8592431, 191)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(C2CCC(CC2)=CCO)c2ncnn12 |(-6,2.44,;-4.67,3.21,;-3.33,2.44,;-2,3.21,;-.67,2.44,;-.67,.9,;-2,.13,;-2,-1.41,;-3.33,-2.18,;-4.67,-1.41,;-4.67,.13,;-3.33,.9,;-6,-2.18,;-7.34,-1.41,;-8.67,-2.18,;-8.67,-3.72,;-7.34,-4.49,;-6,-3.72,;-4.67,-4.49,;-4.67,-6.03,;-3.2,-6.5,;-2.43,-7.83,;-2.3,-5.26,;-3.2,-4.01,;.67,3.21,;2,2.44,;.67,4.75,;2,5.52,;3.33,4.75,;4.67,5.52,;4.67,7.06,;3.33,7.83,;2,7.06,;6,7.83,;7.34,7.06,;8.67,7.83,;-.67,5.52,;-.99,7.03,;-2.52,7.19,;-3.14,5.79,;-2,4.75,)|
Show InChI InChI=1S/C31H32N6O4/c1-2-5-27-26(29(39)36(30-32-19-33-37(27)30)23-14-10-20(11-15-23)16-17-38)18-21-8-12-22(13-9-21)24-6-3-4-7-25(24)28-34-31(40)41-35-28/h3-4,6-9,12-13,16,19,23,38H,2,5,10-11,14-15,17-18H2,1H3,(H,34,35,40)/b20-16-
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107454
PNG
(US8592431, 413)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n([C@H]2CC[C@@H](CC2)OCC(C)(C)O)c2ccnn12 |r,wU:27.29,wD:30.36,(-5.33,4.09,;-5.33,2.55,;-4,1.78,;-2.67,2.55,;-1.33,1.78,;-1.33,.24,;-2.67,-.53,;-4,.24,;-5.33,-.53,;-5.33,-2.07,;-4,-2.84,;-2.67,-2.07,;-6.67,-2.84,;-8,-2.07,;-9.34,-2.84,;-9.34,-4.38,;-8,-5.15,;-6.67,-4.38,;-5.33,-5.15,;-5.33,-6.69,;-3.87,-7.17,;-3.1,-8.5,;-2.96,-5.92,;-3.87,-4.68,;,2.55,;1.33,1.78,;,4.09,;1.33,4.86,;1.33,6.4,;2.67,7.17,;4,6.4,;4,4.86,;2.67,4.09,;5.33,7.17,;6.67,6.4,;8,7.17,;7.28,8.53,;8.72,8.53,;9.34,6.4,;-1.33,4.86,;-1.65,6.36,;-3.19,6.53,;-3.81,5.12,;-2.67,4.09,)|
Show InChI InChI=1S/C34H39N5O5/c1-4-7-29-28(20-22-10-12-23(13-11-22)26-8-5-6-9-27(26)31-36-33(41)44-37-31)32(40)38(30-18-19-35-39(29)30)24-14-16-25(17-15-24)43-21-34(2,3)42/h5-6,8-13,18-19,24-25,42H,4,7,14-17,20-21H2,1-3H3,(H,36,37,41)/t24-,25-
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107462
PNG
(US8592431, 437)
Show SMILES CCCc1c(Cc2ccc(cc2F)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(C2CC[C@@H](CC2)OCC(C)O)c2ccnn12 |r,wD:31.37,(-6.67,1.67,;-5.33,2.44,;-4,1.67,;-2.67,2.44,;-1.33,1.67,;-1.33,.13,;-2.67,-.64,;-4,.13,;-5.33,-.64,;-5.33,-2.18,;-4,-2.95,;-2.67,-2.18,;-1.33,-2.95,;-6.67,-2.95,;-8,-2.18,;-9.34,-2.95,;-9.34,-4.49,;-8,-5.26,;-6.67,-4.49,;-5.33,-5.26,;-5.33,-6.8,;-3.87,-7.27,;-3.1,-8.6,;-2.96,-6.03,;-3.87,-4.78,;,2.44,;1.33,1.67,;,3.98,;1.33,4.75,;1.33,6.29,;2.67,7.06,;4,6.29,;4,4.75,;2.67,3.98,;5.33,7.06,;6.67,6.29,;8,7.06,;9.34,6.29,;8,8.6,;-1.33,4.75,;-1.65,6.26,;-3.19,6.42,;-3.81,5.02,;-2.67,3.98,)|
Show InChI InChI=1S/C33H36FN5O5/c1-3-6-29-27(32(41)38(30-15-16-35-39(29)30)23-11-13-24(14-12-23)43-19-20(2)40)17-22-10-9-21(18-28(22)34)25-7-4-5-8-26(25)31-36-33(42)44-37-31/h4-5,7-10,15-16,18,20,23-24,40H,3,6,11-14,17,19H2,1-2H3,(H,36,37,42)/t20?,23?,24-
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107463
PNG
(US8592431, 520 | US8592431, 521)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(C2CC[C@@H](CC2)OCC(C)O)c2ccnn12 |r,wD:30.36,(-5.33,3.98,;-5.33,2.44,;-4,1.67,;-2.67,2.44,;-1.33,1.67,;-1.33,.13,;-2.67,-.64,;-2.67,-2.18,;-4,-2.95,;-5.33,-2.18,;-5.33,-.64,;-4,.13,;-6.67,-2.95,;-8,-2.18,;-9.34,-2.95,;-9.34,-4.49,;-8,-5.26,;-6.67,-4.49,;-5.33,-5.26,;-5.33,-6.8,;-3.87,-7.27,;-3.1,-8.6,;-2.96,-6.03,;-3.87,-4.78,;,2.44,;1.33,1.67,;,3.98,;1.33,4.75,;1.33,6.29,;2.67,7.06,;4,6.29,;4,4.75,;2.67,3.98,;5.33,7.06,;6.67,6.29,;8,7.06,;9.34,6.29,;8,8.6,;-1.33,4.75,;-1.65,6.26,;-3.19,6.42,;-3.81,5.02,;-2.67,3.98,)|
Show InChI InChI=1S/C33H37N5O5/c1-3-6-29-28(19-22-9-11-23(12-10-22)26-7-4-5-8-27(26)31-35-33(41)43-36-31)32(40)37(30-17-18-34-38(29)30)24-13-15-25(16-14-24)42-20-21(2)39/h4-5,7-12,17-18,21,24-25,39H,3,6,13-16,19-20H2,1-2H3,(H,35,36,41)/t21?,24?,25-
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107390
PNG
(US8592431, 216)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n([C@H]2CC[C@@H](CC2)OC\C(C)=N\OC)c2ncnn12 |r,wU:27.29,wD:30.36,(-8,1.67,;-6.67,2.44,;-5.33,1.67,;-4,2.44,;-2.67,1.67,;-2.67,.13,;-4,-.64,;-4,-2.18,;-5.33,-2.95,;-6.67,-2.18,;-6.67,-.64,;-5.33,.13,;-8,-2.95,;-9.34,-2.18,;-10.67,-2.95,;-10.67,-4.49,;-9.34,-5.26,;-8,-4.49,;-6.67,-5.26,;-6.67,-6.8,;-5.2,-7.27,;-4.43,-8.6,;-4.3,-6.03,;-5.2,-4.78,;-1.33,2.44,;,1.67,;-1.33,3.98,;,4.75,;,6.29,;1.33,7.06,;2.67,6.29,;2.67,4.75,;1.33,3.98,;4,7.06,;5.33,6.29,;6.67,7.06,;6.67,8.6,;8,6.29,;9.34,7.06,;10.67,6.29,;-2.67,4.75,;-2.99,6.26,;-4.52,6.42,;-5.15,5.02,;-4,3.98,)|
Show InChI InChI=1S/C33H37N7O5/c1-4-7-29-28(18-22-10-12-23(13-11-22)26-8-5-6-9-27(26)30-36-33(42)45-38-30)31(41)39(32-34-20-35-40(29)32)24-14-16-25(17-15-24)44-19-21(2)37-43-3/h5-6,8-13,20,24-25H,4,7,14-19H2,1-3H3,(H,36,38,42)/b37-21+/t24-,25-
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107430
PNG
(US8592431, 338)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n([C@H]2CC[C@@H](CC2)OCC2(O)CCC2)c2ncnn12 |r,wU:27.29,wD:30.36,(-6.67,1.36,;-5.33,2.13,;-4,1.36,;-2.67,2.13,;-1.33,1.36,;-1.33,-.18,;-2.67,-.95,;-2.67,-2.49,;-4,-3.26,;-5.33,-2.49,;-5.33,-.95,;-4,-.18,;-6.67,-3.26,;-8,-2.49,;-9.34,-3.26,;-9.34,-4.8,;-8,-5.57,;-6.67,-4.8,;-5.33,-5.57,;-5.33,-7.11,;-3.87,-7.59,;-3.1,-8.92,;-2.96,-6.34,;-3.87,-5.1,;,2.13,;1.33,1.36,;,3.67,;1.33,4.44,;1.33,5.98,;2.67,6.75,;4,5.98,;4,4.44,;2.67,3.67,;5.33,6.75,;6.67,5.98,;8,6.75,;9.34,5.98,;9.09,7.83,;8,8.92,;6.91,7.83,;-1.33,4.44,;-1.65,5.94,;-3.19,6.1,;-3.81,4.7,;-2.67,3.67,)|
Show InChI InChI=1S/C34H38N6O5/c1-2-6-29-28(19-22-9-11-23(12-10-22)26-7-3-4-8-27(26)30-37-33(42)45-38-30)31(41)39(32-35-21-36-40(29)32)24-13-15-25(16-14-24)44-20-34(43)17-5-18-34/h3-4,7-12,21,24-25,43H,2,5-6,13-20H2,1H3,(H,37,38,42)/t24-,25-
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM47107
PNG
(US8592431, 155)
Show SMILES CCCc1c(Cc2ccc(c(C)c2)-c2ccccc2-c2noc(=O)[nH]2)c(=O)n(C2CCC(CC2)OCC(C)(C)O)c2nc(C)nn12 |(-4.24,2.37,;-2.67,3.21,;-1.33,2.44,;,3.21,;1.33,2.44,;1.33,.9,;,.13,;,-1.41,;-1.33,-2.18,;-2.67,-1.41,;-2.67,.13,;-4,.9,;-1.33,.9,;-4,-2.18,;-5.33,-1.41,;-6.67,-2.18,;-6.67,-3.72,;-5.33,-4.49,;-4,-3.72,;-2.67,-4.49,;-1.2,-4.01,;-.3,-5.26,;-1.2,-6.5,;-.43,-7.83,;-2.67,-6.03,;2.67,3.21,;4,2.44,;2.67,4.75,;4,5.52,;4,7.06,;5.33,7.83,;6.67,7.06,;6.67,5.52,;5.33,4.75,;8,7.83,;8,9.37,;9.34,10.14,;10.42,9.06,;10.88,10.14,;9.34,11.68,;1.33,5.52,;1.01,7.03,;-.52,7.19,;-1.29,8.53,;-1.14,5.79,;,4.75,)|
Show InChI InChI=1S/C35H42N6O5/c1-6-9-30-29(19-23-12-17-26(21(2)18-23)27-10-7-8-11-28(27)31-37-34(43)46-39-31)32(42)40(33-36-22(3)38-41(30)33)24-13-15-25(16-14-24)45-20-35(4,5)44/h7-8,10-12,17-18,24-25,44H,6,9,13-16,19-20H2,1-5H3,(H,37,39,43)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107357
PNG
(US8592431, 151)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n([C@H]2CC[C@@]3(CCCO3)CC2)c2ncnn12 |r,wU:27.29,wD:30.37,(-5.19,1.82,;-3.85,2.59,;-2.52,1.82,;-1.18,2.59,;.15,1.82,;.15,.28,;-1.18,-.49,;-1.18,-2.03,;-2.52,-2.8,;-3.85,-2.03,;-3.85,-.49,;-2.52,.28,;-5.19,-2.8,;-6.52,-2.03,;-7.85,-2.8,;-7.85,-4.34,;-6.52,-5.11,;-5.19,-4.34,;-3.85,-5.11,;-3.85,-6.65,;-2.39,-7.12,;-1.62,-8.46,;-1.48,-5.88,;-2.39,-4.63,;1.48,2.59,;2.82,1.82,;1.48,4.13,;2.82,4.9,;2.82,6.44,;4.15,7.21,;5.48,6.44,;6.95,5.97,;7.85,7.21,;6.95,8.46,;5.48,7.98,;5.48,4.9,;4.15,4.13,;.15,4.9,;-.17,6.41,;-1.7,6.57,;-2.33,5.16,;-1.18,4.13,)|
Show InChI InChI=1S/C32H34N6O4/c1-2-6-27-26(19-21-9-11-22(12-10-21)24-7-3-4-8-25(24)28-35-31(40)42-36-28)29(39)37(30-33-20-34-38(27)30)23-13-16-32(17-14-23)15-5-18-41-32/h3-4,7-12,20,23H,2,5-6,13-19H2,1H3,(H,35,36,40)/t23-,32-
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107351
PNG
(US8592431, 139)
Show SMILES CCCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n([C@@H]2C[C@H](C)O[C@H](C)C2)c2ncnn12 |r|
Show InChI InChI=1S/C31H34N6O4/c1-4-5-10-27-26(29(38)36(30-32-18-33-37(27)30)23-15-19(2)40-20(3)16-23)17-21-11-13-22(14-12-21)24-8-6-7-9-25(24)28-34-31(39)41-35-28/h6-9,11-14,18-20,23H,4-5,10,15-17H2,1-3H3,(H,34,35,39)/t19-,20+,23+
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107419
PNG
(US8592431, 296)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n([C@H]2CC[C@@H](CC2)OCC(C)(C)O)c2nc(C)nn12 |r,wU:27.29,wD:30.36,(-6.67,1.78,;-5.33,2.55,;-4,1.78,;-2.67,2.55,;-1.33,1.78,;-1.33,.24,;-2.67,-.53,;-2.67,-2.07,;-4,-2.84,;-5.33,-2.07,;-5.33,-.53,;-4,.24,;-6.67,-2.84,;-8,-2.07,;-9.34,-2.84,;-9.34,-4.38,;-8,-5.15,;-6.67,-4.38,;-5.33,-5.15,;-5.33,-6.69,;-3.87,-7.17,;-3.1,-8.5,;-2.96,-5.92,;-3.87,-4.68,;,2.55,;1.33,1.78,;,4.09,;1.33,4.86,;1.33,6.4,;2.67,7.17,;4,6.4,;4,4.86,;2.67,4.09,;5.33,7.17,;6.67,6.4,;8,7.17,;7.23,8.5,;8.77,8.5,;9.34,6.4,;-1.33,4.86,;-1.65,6.36,;-3.19,6.53,;-3.96,7.86,;-3.81,5.12,;-2.67,4.09,)|
Show InChI InChI=1S/C34H40N6O5/c1-5-8-29-28(19-22-11-13-23(14-12-22)26-9-6-7-10-27(26)30-36-33(42)45-38-30)31(41)39(32-35-21(2)37-40(29)32)24-15-17-25(18-16-24)44-20-34(3,4)43/h6-7,9-14,24-25,43H,5,8,15-20H2,1-4H3,(H,36,38,42)/t24-,25-
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107370
PNG
(US8592431, 173)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n([C@H]2CC[C@@H](CC2)c2nnc(C)o2)c2ncnn12 |r,wU:27.29,wD:30.36,(-6.86,1.36,;-5.29,2.21,;-3.96,1.44,;-2.62,2.21,;-1.29,1.44,;-1.29,-.1,;-2.62,-.87,;-2.62,-2.41,;-3.96,-3.18,;-5.29,-2.41,;-5.29,-.87,;-3.96,-.1,;-6.62,-3.18,;-7.96,-2.41,;-9.29,-3.18,;-9.29,-4.72,;-7.96,-5.49,;-6.62,-4.72,;-5.29,-5.49,;-5.29,-7.03,;-3.82,-7.51,;-3.05,-8.84,;-2.92,-6.26,;-3.82,-5.02,;.05,2.21,;1.38,1.44,;.05,3.75,;1.38,4.52,;1.38,6.06,;2.71,6.83,;4.05,6.06,;4.05,4.52,;2.71,3.75,;5.38,6.83,;5.38,8.37,;6.84,8.84,;7.75,7.6,;9.29,7.6,;6.84,6.35,;-1.29,4.52,;-1.61,6.02,;-3.14,6.18,;-3.77,4.78,;-2.62,3.75,)|
Show InChI InChI=1S/C32H32N8O4/c1-3-6-27-26(17-20-9-11-21(12-10-20)24-7-4-5-8-25(24)28-35-32(42)44-38-28)30(41)39(31-33-18-34-40(27)31)23-15-13-22(14-16-23)29-37-36-19(2)43-29/h4-5,7-12,18,22-23H,3,6,13-17H2,1-2H3,(H,35,38,42)/t22-,23-
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107460
PNG
(US8592431, 435)
Show SMILES CCCc1c(Cc2ccc(cc2F)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(C2CC[C@@H](CC2)OCC(C)(C)O)c2ccnn12 |r,wD:31.37,(-6.67,1.78,;-5.33,2.55,;-4,1.78,;-2.67,2.55,;-1.33,1.78,;-1.33,.24,;-2.67,-.53,;-4,.24,;-5.33,-.53,;-5.33,-2.07,;-4,-2.84,;-2.67,-2.07,;-1.33,-2.84,;-6.67,-2.84,;-8,-2.07,;-9.34,-2.84,;-9.34,-4.38,;-8,-5.15,;-6.67,-4.38,;-5.33,-5.15,;-5.33,-6.69,;-3.87,-7.17,;-3.1,-8.5,;-2.96,-5.92,;-3.87,-4.68,;,2.55,;1.33,1.78,;,4.09,;1.33,4.86,;1.33,6.4,;2.67,7.17,;4,6.4,;4,4.86,;2.67,4.09,;5.33,7.17,;6.67,6.4,;8,7.17,;7.28,8.53,;8.72,8.53,;9.34,6.4,;-1.33,4.86,;-1.65,6.36,;-3.19,6.53,;-3.81,5.12,;-2.67,4.09,)|
Show InChI InChI=1S/C34H38FN5O5/c1-4-7-29-27(18-22-11-10-21(19-28(22)35)25-8-5-6-9-26(25)31-37-33(42)45-38-31)32(41)39(30-16-17-36-40(29)30)23-12-14-24(15-13-23)44-20-34(2,3)43/h5-6,8-11,16-17,19,23-24,43H,4,7,12-15,18,20H2,1-3H3,(H,37,38,42)/t23?,24-
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107436
PNG
(US8592431, 355)
Show SMILES CCCc1c(Cc2ccc(cc2F)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n([C@H]2CC[C@@H](CC2)OC(CC)C(C)(C)O)c2ncnn12 |r,wU:28.30,wD:31.37,(-6.67,1.78,;-5.33,2.55,;-4,1.78,;-2.67,2.55,;-1.33,1.78,;-1.33,.24,;-2.67,-.53,;-4,.24,;-5.33,-.53,;-5.33,-2.07,;-4,-2.84,;-2.67,-2.07,;-1.33,-2.84,;-6.67,-2.84,;-8,-2.07,;-9.34,-2.84,;-9.34,-4.38,;-8,-5.15,;-6.67,-4.38,;-5.33,-5.15,;-5.33,-6.69,;-3.87,-7.17,;-3.1,-8.5,;-2.96,-5.92,;-3.87,-4.68,;,2.55,;1.33,1.78,;,4.09,;1.33,4.86,;1.33,6.4,;2.67,7.17,;4,6.4,;4,4.86,;2.67,4.09,;5.33,7.17,;6.67,6.4,;6.67,4.86,;5.33,4.09,;8,7.17,;7.23,8.5,;8.77,8.5,;9.34,6.4,;-1.33,4.86,;-1.65,6.36,;-3.19,6.53,;-3.81,5.12,;-2.67,4.09,)|
Show InChI InChI=1S/C35H41FN6O5/c1-5-9-29-27(18-22-13-12-21(19-28(22)36)25-10-7-8-11-26(25)31-39-34(44)47-40-31)32(43)41(33-37-20-38-42(29)33)23-14-16-24(17-15-23)46-30(6-2)35(3,4)45/h7-8,10-13,19-20,23-24,30,45H,5-6,9,14-18H2,1-4H3,(H,39,40,44)/t23-,24-,30?
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107437
PNG
(US8592431, 360)
Show SMILES CCCc1c(Cc2ccc(cc2F)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n([C@H]2CC[C@@H](CC2)OCC(C)(C)O)c2nc(C)nn12 |r,wU:28.30,wD:31.37,(-6.67,1.78,;-5.33,2.55,;-4,1.78,;-2.67,2.55,;-1.33,1.78,;-1.33,.24,;-2.67,-.53,;-4,.24,;-5.33,-.53,;-5.33,-2.07,;-4,-2.84,;-2.67,-2.07,;-1.33,-2.84,;-6.67,-2.84,;-8,-2.07,;-9.34,-2.84,;-9.34,-4.38,;-8,-5.15,;-6.67,-4.38,;-5.33,-5.15,;-5.33,-6.69,;-3.87,-7.17,;-3.1,-8.5,;-2.96,-5.92,;-3.87,-4.68,;,2.55,;1.33,1.78,;,4.09,;1.33,4.86,;1.33,6.4,;2.67,7.17,;4,6.4,;4,4.86,;2.67,4.09,;5.33,7.17,;6.67,6.4,;8,7.17,;7.23,8.5,;8.77,8.5,;9.34,6.4,;-1.33,4.86,;-1.65,6.36,;-3.19,6.53,;-3.96,7.86,;-3.81,5.12,;-2.67,4.09,)|
Show InChI InChI=1S/C34H39FN6O5/c1-5-8-29-27(17-22-12-11-21(18-28(22)35)25-9-6-7-10-26(25)30-37-33(43)46-39-30)31(42)40(32-36-20(2)38-41(29)32)23-13-15-24(16-14-23)45-19-34(3,4)44/h6-7,9-12,18,23-24,44H,5,8,13-17,19H2,1-4H3,(H,37,39,43)/t23-,24-
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107320
PNG
(US8592431, 5)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(Cc2ccc(F)cc2)c2nc(C)nn12
Show InChI InChI=1S/C31H27FN6O3/c1-3-6-27-26(29(39)37(30-33-19(2)35-38(27)30)18-21-11-15-23(32)16-12-21)17-20-9-13-22(14-10-20)24-7-4-5-8-25(24)28-34-31(40)41-36-28/h4-5,7-16H,3,6,17-18H2,1-2H3,(H,34,36,40)
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Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107329
PNG
(US8592431, 68)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n(C(C)CC)c2nc(C)nn12
Show InChI InChI=1S/C28H30N6O3/c1-5-9-24-23(26(35)33(17(3)6-2)27-29-18(4)31-34(24)27)16-19-12-14-20(15-13-19)21-10-7-8-11-22(21)25-30-28(36)37-32-25/h7-8,10-15,17H,5-6,9,16H2,1-4H3,(H,30,32,36)
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n/an/a 1.70n/an/an/an/a7.4n/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
Acetyl-coenzyme A transporter 1 (AT1)


(Homo sapiens (Human))
BDBM107404
PNG
(US8592431, 273)
Show SMILES CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n([C@H]2CC[C@@H](CC2)Oc2ccc(O)cc2)c2ncnn12 |r,wU:27.29,wD:30.36,(-7.57,2.37,;-6,3.21,;-4.67,2.44,;-3.33,3.21,;-2,2.44,;-2,.9,;-3.33,.13,;-3.33,-1.41,;-4.67,-2.18,;-6,-1.41,;-6,.13,;-4.67,.9,;-7.34,-2.18,;-8.67,-1.41,;-10,-2.18,;-10,-3.72,;-8.67,-4.49,;-7.34,-3.72,;-6,-4.49,;-6,-6.03,;-4.54,-6.5,;-3.77,-7.84,;-3.63,-5.26,;-4.54,-4.01,;-.67,3.21,;.67,2.44,;-.67,4.75,;.67,5.52,;.67,7.07,;2,7.84,;3.33,7.07,;3.33,5.52,;2,4.75,;4.67,7.84,;6,7.07,;6,5.52,;7.34,4.75,;8.67,5.52,;10,4.75,;8.67,7.07,;7.34,7.84,;-2,5.52,;-2.32,7.03,;-3.85,7.19,;-4.48,5.79,;-3.33,4.75,)|
Show InChI InChI=1S/C35H34N6O5/c1-2-5-31-30(20-22-8-10-23(11-9-22)28-6-3-4-7-29(28)32-38-35(44)46-39-32)33(43)40(34-36-21-37-41(31)34)24-12-16-26(17-13-24)45-27-18-14-25(42)15-19-27/h3-4,6-11,14-15,18-19,21,24,26,42H,2,5,12-13,16-17,20H2,1H3,(H,38,39,44)/t24-,26-
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US Patent
n/an/a 1.70n/an/an/an/a7.4n/a



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane an...


US Patent US8592431 (2013)


BindingDB Entry DOI: 10.7270/Q2H70DGX
More data for this
Ligand-Target Pair
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